2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene

C12H15I — CID 102318249

IUPAC2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene
SMILESIC[C@@H]1C[C@@H]1CCc1ccccc1
InChIInChI=1S/C12H15I/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKeyOAWZOZVFRSWPLE-RYUDHWBXSA-N
MW286.16 g/mol
LogP3.69
Rot. Bonds4

About 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene

2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene (PubChem CID 102318249) has the molecular formula C12H15I and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene.

Molecular Properties

Compound Name2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene
PubChem CID102318249
Molecular FormulaC12H15I
Molecular Weight286.16 g/mol
Exact Mass286.02
IUPAC Name2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene
SMILESIC[C@@H]1C[C@@H]1CCc1ccccc1
InChIInChI=1S/C12H15I/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKeyOAWZOZVFRSWPLE-RYUDHWBXSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylcyclopropyl)ethylbenzene
CID 15532829
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121
2-[2-[(2-methoxycyclopropyl)methoxymethyl]cyclopropyl]ethylbenzene
CID 166875667
5-(2-phenylethyl)bicyclo[2.2.1]hept-2-ene
CID 21426212
2,5-bis(2-phenylethyl)-7-oxabicyclo[4.1.0]heptane
CID 72711714
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
cis-(1R,2S)-2-(2-phenylethyl)cyclopentan-1-amine
CID 92754803
cis-(1S,2R)-2-(2-phenylethyl)cyclopentan-1-amine
CID 92754802
1,2-bis(iodomethyl)cyclopropane
CID 12695325
ethyl 2-oxo-3-[(1R,2S)-2-(2-phenylethyl)cyclopropyl]propanoate
CID 174101764
4-(2-phenylethyl)thiolan-3-amine
CID 75355570
2-iodoethylbenzene;zinc
CID 70126598

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene?
The IUPAC name of 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene (CID 102318249) is 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene.
What is the SMILES notation for 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene?
The canonical SMILES for 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene is IC[C@@H]1C[C@@H]1CCc1ccccc1.
What is the InChIKey of 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene?
The InChIKey is OAWZOZVFRSWPLE-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15I/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene?
2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene has a molecular weight of 286.16 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(iodomethyl)cyclopropyl]ethylbenzene is sourced from PubChem (CID 102318249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).